(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one

C17H24O3 — CID 122688447

IUPAC(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one
SMILESCCC1(CC)C[C@@H](CCOCc2ccccc2)OC1=O
InChIInChI=1S/C17H24O3/c1-3-17(4-2)12-15(20-16(17)18)10-11-19-13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3/t15-/m1/s1
InChIKeyGQSOCDHFHUJOEF-OAHLLOKOSA-N
MW276.38 g/mol
LogP3.72
Rot. Bonds7

About (5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one

(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one (PubChem CID 122688447) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one.

Molecular Properties

Compound Name(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one
PubChem CID122688447
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one
SMILESCCC1(CC)C[C@@H](CCOCc2ccccc2)OC1=O
InChIInChI=1S/C17H24O3/c1-3-17(4-2)12-15(20-16(17)18)10-11-19-13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3/t15-/m1/s1
InChIKeyGQSOCDHFHUJOEF-OAHLLOKOSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-diethyl-5-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]oxolan-2-one;dihydrochloride
CID 118659715
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
3,3-dimethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10989192
(3R,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481651
(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481806
3,3-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 160984171
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
CID 101251165
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 10776876

Frequently Asked Questions

What is the IUPAC name of (5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one?
The IUPAC name of (5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one (CID 122688447) is (5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one.
What is the SMILES notation for (5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one?
The canonical SMILES for (5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one is CCC1(CC)C[C@@H](CCOCc2ccccc2)OC1=O.
What is the InChIKey of (5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one?
The InChIKey is GQSOCDHFHUJOEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-17(4-2)12-15(20-16(17)18)10-11-19-13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3/t15-/m1/s1.
What are the key properties of (5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one?
(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one has a molecular weight of 276.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one is sourced from PubChem (CID 122688447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).